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	hartrees
Energy at 0K	-193.002699
Energy at 298.15K	-193.008682
HF Energy	-193.002699
Nuclear repulsion energy	119.090507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3209	3060	5.61	68.46	0.62	0.77
2	A	3146	3000	0.00	10.06	0.75	0.86
3	A	3077	2935	5.91	217.38	0.01	0.02
4	A	1769	1687	122.84	4.51	0.43	0.60
5	A	1513	1443	0.04	35.66	0.75	0.86
6	A	1513	1443	34.94	35.69	0.73	0.84
7	A	1441	1374	25.37	3.79	0.68	0.81
8	A	1114	1062	0.00	5.04	0.59	0.74
9	A	930	887	0.00	4.16	0.75	0.86
10	A	817	779	0.23	11.16	0.16	0.27
11	A	382	365	1.38	0.44	0.55	0.71
12	A	57	55	0.00	0.11	0.75	0.86
13	B	3208	3059	10.71	55.15	0.75	0.86
14	B	3153	3007	17.95	108.75	0.75	0.86
15	B	3072	2930	1.16	0.82	0.75	0.86
16	B	1533	1462	32.75	0.45	0.75	0.86
17	B	1506	1436	1.47	1.89	0.75	0.86
18	B	1436	1369	70.01	7.09	0.75	0.86
19	B	1292	1232	86.07	0.05	0.75	0.86
20	B	1153	1100	6.72	0.03	0.75	0.86
21	B	937	893	2.33	3.25	0.75	0.86
22	B	534	509	15.49	2.37	0.75	0.86
23	B	498	475	0.05	1.40	0.75	0.86
24	B	137	131	0.24	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.172
O2	0.000	0.000	1.408
C3	0.000	1.284	-0.615
C4	0.000	-1.284	-0.615
H5	-0.001	2.133	0.066
H6	0.001	-2.133	0.066
H7	0.880	1.338	-1.262
H8	-0.879	1.337	-1.264
H9	-0.880	-1.338	-1.262
H10	0.879	-1.337	-1.264

	C1	O2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.2361	1.5055	1.5055	2.1359	2.1359	2.1497	2.1498	2.1497	2.1498
O2	1.2361		2.3955	2.3955	2.5202	2.5202	3.1136	3.1142	3.1136	3.1142
C3	1.5055	2.3955		2.5676	1.0885	3.4843	1.0942	1.0942	2.8404	2.8398
C4	1.5055	2.3955	2.5676		3.4843	1.0885	2.8404	2.8398	1.0942	1.0942
H5	2.1359	2.5202	1.0885	3.4843		4.2666	1.7814	1.7814	3.8194	3.8193
H6	2.1359	2.5202	3.4843	1.0885	4.2666		3.8194	3.8193	1.7814	1.7814
H7	2.1497	3.1136	1.0942	2.8404	1.7814	3.8194		1.7594	3.2030	2.6752
H8	2.1498	3.1142	1.0942	2.8398	1.7814	3.8193	1.7594		2.6752	3.2009
H9	2.1497	3.1136	2.8404	1.0942	3.8194	1.7814	3.2030	2.6752		1.7594
H10	2.1498	3.1142	2.8398	1.0942	3.8193	1.7814	2.6752	3.2009	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H5	109.811	C1	C3	H7	110.572
C1	C3	H8	110.578	C1	C4	H6	109.811
C1	C4	H9	110.572	C1	C4	H10	110.578
O2	C1	C3	121.488	O2	C1	C4	121.488
C3	C1	C4	117.025	H5	C3	H7	109.397
H5	C3	H8	109.402	H6	C4	H9	109.397
H6	C4	H10	109.402	H7	C3	H8	107.030
H9	C4	H10	107.030

All results from a given calculation for CH₃COCH₃ (Acetone)

using model chemistry: B1B95/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.350
2	O	-0.409
3	C	-0.528
4	C	-0.528
5	H	0.197
6	H	0.197
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.181

<r²>	81.917
(<r²>)^1/2	9.051

All results from a given calculation for CH3COCH3 (Acetone)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for CH₃COCH₃ (Acetone)